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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:44 UTC

Update Date

2022-03-07 02:52:18 UTC

HMDB ID

HMDB0029803

Secondary Accession Numbers

HMDB29803

Metabolite Identification

Common Name

Pentasine

Description

Pentasine belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on Pentasine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 05061304522D          

 46 46  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  2  0  0  0  0
 14  2  1  0  0  0  0
 17  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17  7  1  0  0  0  0
 18  6  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 19 15  1  0  0  0  0
 20  3  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 25 19  2  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 14  1  0  0  0  0
 36 16  2  0  0  0  0
 36 25  1  0  0  0  0
 37 26  2  0  0  0  0
 38 26  1  0  0  0  0
 39 27  2  0  0  0  0
 40 27  1  0  0  0  0
 41 28  2  0  0  0  0
 42 28  1  0  0  0  0
 43 29  2  0  0  0  0
 44 29  1  0  0  0  0
 45 30  2  0  0  0  0
 46 30  1  0  0  0  0
M  CHG  1  36   1
M  END

HMDB0029803
     RDKit          3D
Pentasine
 95 95  0  0  0  0  0  0  0  0999 V2000
   -2.7755    6.3132   -0.4748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    5.9214   -1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472    4.4476   -1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002    3.5939   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997    2.1349   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917    1.2083    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -0.2003    0.0252 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.7729   -0.7512   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303   -2.0522   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191   -2.6887   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757   -3.3409    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1968   -3.9385   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9891   -2.8579   -0.7665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8624   -4.7177    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2653   -5.6842    1.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1356   -4.3710    1.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -2.7754   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -2.2353   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -3.1486   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319   -3.9115    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -3.2417    2.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -2.4144    2.4692 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -4.3721    3.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -4.4424    4.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553   -5.3172    3.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -0.9252   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -0.1615    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350   -0.4956    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533    0.4709    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    1.8729   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619    1.8924   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    3.2567   -2.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    3.0135   -3.4872 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    4.1363   -1.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610    4.4435   -2.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153    4.6348   -0.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294    0.4860    1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -0.6347    2.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6976   -1.3019    1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -2.3647    2.7920 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024   -2.1057    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1691   -3.3194    0.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603   -1.6457   -0.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679    6.7045   -2.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750    6.5309   -3.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519    7.6294   -2.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    7.1827    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477    6.6341   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    6.2266   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251    4.2397   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    4.2389   -2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419    3.8251    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    3.8325    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    1.9562   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943    1.9765   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333    1.4370    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    1.4077    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -0.1431   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073   -1.8509   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -3.4038   -1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2609   -4.2226    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1221   -2.6704    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035   -4.5723   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9151   -2.7360   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9893   -2.9096   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2308   -4.0940    2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -3.8129   -0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -3.9843   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163   -2.7171   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040   -4.5017    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921   -4.7883    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -2.6659    2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   -1.8343    3.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587   -3.0590    2.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -5.7843    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    0.9678    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -1.5160    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8615    0.1096   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    2.5030    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754    2.4027    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458    1.1624   -1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410    1.6021   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248    3.6824   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    2.2216   -3.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394    3.8480   -4.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2464    5.5471   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375    0.8155    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257    1.4144    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8654   -0.3223    3.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005   -1.4735    2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6303   -0.6936    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4046   -1.8965    3.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971   -2.9418    2.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5348   -1.7377   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180    7.8229   -3.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  9 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 18 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 29 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 41 43  1  0
  2 44  1  0
 44 45  2  0
 44 46  1  0
 26  7  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  8 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 16 66  1  0
 17 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 25 75  1  0
 27 76  1  0
 28 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 33 84  1  0
 33 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 43 94  1  0
 46 95  1  0
M  CHG  1   7   1
M  END

  Mrv0541 05061304522D          

 46 46  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  2  0  0  0  0
 14  2  1  0  0  0  0
 17  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17  7  1  0  0  0  0
 18  6  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 19 15  1  0  0  0  0
 20  3  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 25 19  2  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 14  1  0  0  0  0
 36 16  2  0  0  0  0
 36 25  1  0  0  0  0
 37 26  2  0  0  0  0
 38 26  1  0  0  0  0
 39 27  2  0  0  0  0
 40 27  1  0  0  0  0
 41 28  2  0  0  0  0
 42 28  1  0  0  0  0
 43 29  2  0  0  0  0
 44 29  1  0  0  0  0
 45 30  2  0  0  0  0
 46 30  1  0  0  0  0
M  CHG  1  36   1
M  END
> <DATABASE_ID>
HMDB0029803

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCCC[N+]1=CC(CCC(N)C(O)=O)=CC(CCC(N)C(O)=O)=C1\C=C\C(CCC(N)C(O)=O)CCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48N6O10/c31-20(26(37)38)3-1-2-14-36-16-18(6-11-23(34)29(43)44)15-19(8-12-24(35)30(45)46)25(36)13-7-17(4-9-21(32)27(39)40)5-10-22(33)28(41)42/h7,13,15-17,20-24H,1-6,8-12,14,31-35H2,(H4-,37,38,39,40,41,42,43,44,45,46)/p+1/b13-7+

> <INCHI_KEY>
OQTAHGSASYCZIY-NTUHNPAUSA-O

> <FORMULA>
C30H49N6O10

> <MOLECULAR_WEIGHT>
653.7443

> <EXACT_MASS>
653.351016818

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
69.04860204978374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1E)-6-amino-3-(3-amino-3-carboxypropyl)-6-carboxyhex-1-en-1-yl]-3,5-bis(3-amino-3-carboxypropyl)-1-(5-amino-5-carboxypentyl)pyridin-1-ium

> <ALOGPS_LOGP>
-4.75

> <JCHEM_LOGP>
-11.460902363989167

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
1.5145769402081313

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0074401689077508

> <JCHEM_PKA_STRONGEST_BASIC>
10.00321133459753

> <JCHEM_POLAR_SURFACE_AREA>
320.47999999999996

> <JCHEM_REFRACTIVITY>
166.81380000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1E)-6-amino-3-(3-amino-3-carboxypropyl)-6-carboxyhex-1-en-1-yl]-3,5-bis(3-amino-3-carboxypropyl)-1-(5-amino-5-carboxypentyl)pyridin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029803
     RDKit          3D
Pentasine
 95 95  0  0  0  0  0  0  0  0999 V2000
   -2.7755    6.3132   -0.4748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    5.9214   -1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472    4.4476   -1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002    3.5939   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997    2.1349   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917    1.2083    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -0.2003    0.0252 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.7729   -0.7512   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303   -2.0522   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191   -2.6887   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757   -3.3409    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1968   -3.9385   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9891   -2.8579   -0.7665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8624   -4.7177    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2653   -5.6842    1.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1356   -4.3710    1.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -2.7754   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -2.2353   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -3.1486   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319   -3.9115    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -3.2417    2.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -2.4144    2.4692 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -4.3721    3.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -4.4424    4.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553   -5.3172    3.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -0.9252   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -0.1615    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350   -0.4956    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533    0.4709    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    1.8729   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619    1.8924   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    3.2567   -2.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    3.0135   -3.4872 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    4.1363   -1.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610    4.4435   -2.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153    4.6348   -0.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294    0.4860    1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -0.6347    2.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6976   -1.3019    1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -2.3647    2.7920 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024   -2.1057    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1691   -3.3194    0.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603   -1.6457   -0.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679    6.7045   -2.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750    6.5309   -3.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519    7.6294   -2.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    7.1827    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477    6.6341   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    6.2266   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251    4.2397   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    4.2389   -2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419    3.8251    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    3.8325    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    1.9562   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943    1.9765   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333    1.4370    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    1.4077    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -0.1431   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073   -1.8509   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -3.4038   -1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2609   -4.2226    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1221   -2.6704    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035   -4.5723   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9151   -2.7360   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9893   -2.9096   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2308   -4.0940    2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -3.8129   -0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -3.9843   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163   -2.7171   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040   -4.5017    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921   -4.7883    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -2.6659    2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   -1.8343    3.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587   -3.0590    2.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -5.7843    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    0.9678    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -1.5160    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8615    0.1096   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    2.5030    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754    2.4027    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458    1.1624   -1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410    1.6021   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248    3.6824   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    2.2216   -3.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394    3.8480   -4.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2464    5.5471   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375    0.8155    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257    1.4144    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8005   -1.4735    2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5348   -1.7377   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180    7.8229   -3.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 31 82  1  0
 32 83  1  0
 33 84  1  0
 33 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 43 94  1  0
 46 95  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       9.336   3.850   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      -4.001   8.470   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       4.001   8.470   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      -4.001   3.850   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+1
HETATM   37  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1   14                                                       
CONECT    3    1   20                                                       
CONECT    4    9   17                                                       
CONECT    5   10   17                                                       
CONECT    6   11   18                                                       
CONECT    7   13   17                                                       
CONECT    8   12   19                                                       
CONECT    9    4   21                                                       
CONECT   10    5   22                                                       
CONECT   11    6   23                                                       
CONECT   12    8   24                                                       
CONECT   13    7   25                                                       
CONECT   14    2   36                                                       
CONECT   15   18   19                                                       
CONECT   16   18   36                                                       
CONECT   17    4    5    7                                                  
CONECT   18    6   15   16                                                  
CONECT   19    8   15   25                                                  
CONECT   20    3   26   31                                                  
CONECT   21    9   27   32                                                  
CONECT   22   10   28   33                                                  
CONECT   23   11   29   34                                                  
CONECT   24   12   30   35                                                  
CONECT   25   13   19   36                                                  
CONECT   26   20   37   38                                                  
CONECT   27   21   39   40                                                  
CONECT   28   22   41   42                                                  
CONECT   29   23   43   44                                                  
CONECT   30   24   45   46                                                  
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   14   16   25                                                  
CONECT   37   26                                                            
CONECT   38   26                                                            
CONECT   39   27                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   28                                                            
CONECT   43   29                                                            
CONECT   44   29                                                            
CONECT   45   30                                                            
CONECT   46   30                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   92    0
END

COMPND    HMDB0029803
HETATM    1  N1  UNL     1      -2.775   6.313  -0.475  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.646   5.921  -1.282  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.647   4.448  -1.601  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.600   3.594  -0.357  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.600   2.135  -0.786  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.592   1.208   0.388  1.00  0.00           C  
HETATM    7  N2  UNL     1      -1.590  -0.200   0.025  1.00  0.00           N1+
HETATM    8  C6  UNL     1      -2.773  -0.751  -0.241  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.930  -2.052  -0.613  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.219  -2.689  -0.918  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.876  -3.341   0.261  1.00  0.00           C  
HETATM   12  C10 UNL     1      -6.197  -3.938  -0.248  1.00  0.00           C  
HETATM   13  N3  UNL     1      -6.989  -2.858  -0.767  1.00  0.00           N  
HETATM   14  C11 UNL     1      -6.862  -4.718   0.812  1.00  0.00           C  
HETATM   15  O1  UNL     1      -6.265  -5.684   1.330  1.00  0.00           O  
HETATM   16  O2  UNL     1      -8.136  -4.371   1.220  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.774  -2.775  -0.695  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.510  -2.235  -0.421  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.647  -3.149  -0.433  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.832  -3.911   0.812  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.965  -3.242   2.116  1.00  0.00           C  
HETATM   22  N4  UNL     1      -0.182  -2.414   2.469  1.00  0.00           N  
HETATM   23  C17 UNL     1       1.046  -4.372   3.149  1.00  0.00           C  
HETATM   24  O3  UNL     1       0.196  -4.442   4.057  1.00  0.00           O  
HETATM   25  O4  UNL     1       2.055  -5.317   3.083  1.00  0.00           O  
HETATM   26  C18 UNL     1      -0.407  -0.925  -0.057  1.00  0.00           C  
HETATM   27  C19 UNL     1       0.807  -0.162   0.127  1.00  0.00           C  
HETATM   28  C20 UNL     1       2.035  -0.496   0.315  1.00  0.00           C  
HETATM   29  C21 UNL     1       3.153   0.471   0.469  1.00  0.00           C  
HETATM   30  C22 UNL     1       2.861   1.873  -0.016  1.00  0.00           C  
HETATM   31  C23 UNL     1       2.562   1.892  -1.495  1.00  0.00           C  
HETATM   32  C24 UNL     1       2.243   3.257  -2.047  1.00  0.00           C  
HETATM   33  N5  UNL     1       1.983   3.013  -3.487  1.00  0.00           N  
HETATM   34  C25 UNL     1       3.413   4.136  -1.935  1.00  0.00           C  
HETATM   35  O5  UNL     1       4.061   4.444  -2.973  1.00  0.00           O  
HETATM   36  O6  UNL     1       3.815   4.635  -0.712  1.00  0.00           O  
HETATM   37  C26 UNL     1       3.829   0.486   1.753  1.00  0.00           C  
HETATM   38  C27 UNL     1       4.525  -0.635   2.346  1.00  0.00           C  
HETATM   39  C28 UNL     1       5.698  -1.302   1.762  1.00  0.00           C  
HETATM   40  N6  UNL     1       6.031  -2.365   2.792  1.00  0.00           N  
HETATM   41  C29 UNL     1       5.502  -2.106   0.545  1.00  0.00           C  
HETATM   42  O7  UNL     1       5.169  -3.319   0.635  1.00  0.00           O  
HETATM   43  O8  UNL     1       5.660  -1.646  -0.759  1.00  0.00           O  
HETATM   44  C30 UNL     1      -1.668   6.705  -2.536  1.00  0.00           C  
HETATM   45  O9  UNL     1      -0.775   6.531  -3.410  1.00  0.00           O  
HETATM   46  O10 UNL     1      -2.652   7.629  -2.774  1.00  0.00           O  
HETATM   47  H1  UNL     1      -2.503   7.183   0.046  1.00  0.00           H  
HETATM   48  H2  UNL     1      -3.548   6.634  -1.123  1.00  0.00           H  
HETATM   49  H3  UNL     1      -0.718   6.227  -0.738  1.00  0.00           H  
HETATM   50  H4  UNL     1      -2.625   4.240  -2.090  1.00  0.00           H  
HETATM   51  H5  UNL     1      -0.875   4.239  -2.330  1.00  0.00           H  
HETATM   52  H6  UNL     1      -2.442   3.825   0.312  1.00  0.00           H  
HETATM   53  H7  UNL     1      -0.651   3.833   0.171  1.00  0.00           H  
HETATM   54  H8  UNL     1      -2.533   1.956  -1.374  1.00  0.00           H  
HETATM   55  H9  UNL     1      -0.694   1.976  -1.388  1.00  0.00           H  
HETATM   56  H10 UNL     1      -0.833   1.437   1.141  1.00  0.00           H  
HETATM   57  H11 UNL     1      -2.570   1.408   0.919  1.00  0.00           H  
HETATM   58  H12 UNL     1      -3.682  -0.143  -0.162  1.00  0.00           H  
HETATM   59  H13 UNL     1      -4.907  -1.851  -1.235  1.00  0.00           H  
HETATM   60  H14 UNL     1      -4.181  -3.404  -1.750  1.00  0.00           H  
HETATM   61  H15 UNL     1      -4.261  -4.223   0.550  1.00  0.00           H  
HETATM   62  H16 UNL     1      -5.122  -2.670   1.083  1.00  0.00           H  
HETATM   63  H17 UNL     1      -5.904  -4.572  -1.128  1.00  0.00           H  
HETATM   64  H18 UNL     1      -6.915  -2.736  -1.787  1.00  0.00           H  
HETATM   65  H19 UNL     1      -7.989  -2.910  -0.460  1.00  0.00           H  
HETATM   66  H20 UNL     1      -8.231  -4.094   2.201  1.00  0.00           H  
HETATM   67  H21 UNL     1      -1.803  -3.813  -0.979  1.00  0.00           H  
HETATM   68  H22 UNL     1       0.295  -3.984  -1.196  1.00  0.00           H  
HETATM   69  H23 UNL     1       1.516  -2.717  -0.870  1.00  0.00           H  
HETATM   70  H24 UNL     1       1.804  -4.502   0.669  1.00  0.00           H  
HETATM   71  H25 UNL     1       0.092  -4.788   0.872  1.00  0.00           H  
HETATM   72  H26 UNL     1       1.869  -2.666   2.316  1.00  0.00           H  
HETATM   73  H27 UNL     1       0.060  -1.834   3.320  1.00  0.00           H  
HETATM   74  H28 UNL     1      -0.959  -3.059   2.812  1.00  0.00           H  
HETATM   75  H29 UNL     1       2.298  -5.784   2.225  1.00  0.00           H  
HETATM   76  H30 UNL     1       0.718   0.968   0.124  1.00  0.00           H  
HETATM   77  H31 UNL     1       2.299  -1.516   0.393  1.00  0.00           H  
HETATM   78  H32 UNL     1       3.861   0.110  -0.382  1.00  0.00           H  
HETATM   79  H33 UNL     1       3.796   2.503   0.096  1.00  0.00           H  
HETATM   80  H34 UNL     1       2.075   2.403   0.504  1.00  0.00           H  
HETATM   81  H35 UNL     1       1.846   1.162  -1.854  1.00  0.00           H  
HETATM   82  H36 UNL     1       3.541   1.602  -1.988  1.00  0.00           H  
HETATM   83  H37 UNL     1       1.325   3.682  -1.643  1.00  0.00           H  
HETATM   84  H38 UNL     1       2.562   2.222  -3.815  1.00  0.00           H  
HETATM   85  H39 UNL     1       2.239   3.848  -4.052  1.00  0.00           H  
HETATM   86  H40 UNL     1       4.246   5.547  -0.576  1.00  0.00           H  
HETATM   87  H41 UNL     1       3.037   0.815   2.528  1.00  0.00           H  
HETATM   88  H42 UNL     1       4.526   1.414   1.834  1.00  0.00           H  
HETATM   89  H43 UNL     1       4.865  -0.322   3.407  1.00  0.00           H  
HETATM   90  H44 UNL     1       3.800  -1.474   2.631  1.00  0.00           H  
HETATM   91  H45 UNL     1       6.630  -0.694   1.753  1.00  0.00           H  
HETATM   92  H46 UNL     1       6.405  -1.897   3.638  1.00  0.00           H  
HETATM   93  H47 UNL     1       5.197  -2.942   2.935  1.00  0.00           H  
HETATM   94  H48 UNL     1       6.535  -1.738  -1.260  1.00  0.00           H  
HETATM   95  H49 UNL     1      -2.918   7.823  -3.731  1.00  0.00           H  
CONECT    1    2   47   48
CONECT    2    3   44   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   56   57
CONECT    7    8    8   26
CONECT    8    9   58
CONECT    9   10   17   17
CONECT   10   11   59   60
CONECT   11   12   61   62
CONECT   12   13   14   63
CONECT   13   64   65
CONECT   14   15   15   16
CONECT   16   66
CONECT   17   18   67
CONECT   18   19   26   26
CONECT   19   20   68   69
CONECT   20   21   70   71
CONECT   21   22   23   72
CONECT   22   73   74
CONECT   23   24   24   25
CONECT   25   75
CONECT   26   27
CONECT   27   28   28   76
CONECT   28   29   77
CONECT   29   30   37   78
CONECT   30   31   79   80
CONECT   31   32   81   82
CONECT   32   33   34   83
CONECT   33   84   85
CONECT   34   35   35   36
CONECT   36   86
CONECT   37   38   87   88
CONECT   38   39   89   90
CONECT   39   40   41   91
CONECT   40   92   93
CONECT   41   42   42   43
CONECT   43   94
CONECT   44   45   45   46
CONECT   46   95
END

HMDB0029803
     RDKit          3D
Pentasine
 95 95  0  0  0  0  0  0  0  0999 V2000
   -2.7755    6.3132   -0.4748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    5.9214   -1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472    4.4476   -1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002    3.5939   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997    2.1349   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917    1.2083    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -0.2003    0.0252 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.7729   -0.7512   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303   -2.0522   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191   -2.6887   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757   -3.3409    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1968   -3.9385   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9891   -2.8579   -0.7665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8624   -4.7177    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2653   -5.6842    1.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1356   -4.3710    1.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -2.7754   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -2.2353   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -3.1486   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319   -3.9115    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -3.2417    2.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -2.4144    2.4692 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -4.3721    3.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -4.4424    4.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553   -5.3172    3.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -0.9252   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -0.1615    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350   -0.4956    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533    0.4709    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    1.8729   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619    1.8924   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    3.2567   -2.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    3.0135   -3.4872 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    4.1363   -1.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610    4.4435   -2.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153    4.6348   -0.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294    0.4860    1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -0.6347    2.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6976   -1.3019    1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -2.3647    2.7920 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024   -2.1057    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1691   -3.3194    0.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603   -1.6457   -0.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679    6.7045   -2.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750    6.5309   -3.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519    7.6294   -2.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    7.1827    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477    6.6341   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    6.2266   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251    4.2397   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    4.2389   -2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419    3.8251    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    3.8325    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    1.9562   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943    1.9765   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333    1.4370    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    1.4077    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -0.1431   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073   -1.8509   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -3.4038   -1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2609   -4.2226    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1221   -2.6704    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035   -4.5723   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9151   -2.7360   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9893   -2.9096   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2308   -4.0940    2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -3.8129   -0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -3.9843   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163   -2.7171   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040   -4.5017    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921   -4.7883    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -2.6659    2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   -1.8343    3.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587   -3.0590    2.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -5.7843    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    0.9678    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -1.5160    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8615    0.1096   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    2.5030    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754    2.4027    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458    1.1624   -1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410    1.6021   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248    3.6824   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    2.2216   -3.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394    3.8480   -4.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2464    5.5471   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375    0.8155    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257    1.4144    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8654   -0.3223    3.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005   -1.4735    2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6303   -0.6936    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4046   -1.8965    3.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971   -2.9418    2.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5348   -1.7377   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180    7.8229   -3.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  9 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 18 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 29 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 41 43  1  0
  2 44  1  0
 44 45  2  0
 44 46  1  0
 26  7  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  8 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 16 66  1  0
 17 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 25 75  1  0
 27 76  1  0
 28 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 33 84  1  0
 33 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 43 94  1  0
 46 95  1  0
M  CHG  1   7   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₄₉N₆O₁₀

Average Molecular Weight

653.7443

Monoisotopic Molecular Weight

653.351016818

IUPAC Name

2-[(1E)-6-amino-3-(3-amino-3-carboxypropyl)-6-carboxyhex-1-en-1-yl]-3,5-bis(3-amino-3-carboxypropyl)-1-(5-amino-5-carboxypentyl)pyridin-1-ium

Traditional Name

2-[(1E)-6-amino-3-(3-amino-3-carboxypropyl)-6-carboxyhex-1-en-1-yl]-3,5-bis(3-amino-3-carboxypropyl)-1-(5-amino-5-carboxypentyl)pyridin-1-ium

CAS Registry Number

108133-63-7

SMILES

NC(CCCC[N+]1=CC(CCC(N)C(O)=O)=CC(CCC(N)C(O)=O)=C1\C=C\C(CCC(N)C(O)=O)CCC(N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C30H48N6O10/c31-20(26(37)38)3-1-2-14-36-16-18(6-11-23(34)29(43)44)15-19(8-12-24(35)30(45)46)25(36)13-7-17(4-9-21(32)27(39)40)5-10-22(33)28(41)42/h7,13,15-17,20-24H,1-6,8-12,14,31-35H2,(H4-,37,38,39,40,41,42,43,44,45,46)/p+1/b13-7+

InChI Key

OQTAHGSASYCZIY-NTUHNPAUSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Amino fatty acid
Aralkylamine
Pyridine
Fatty acyl
Pyridinium
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Carboxylic acid
Azacycle
Organoheterocyclic compound
Primary amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029803)
Cytoplasm (HMDB: HMDB0029803)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029803)

Source

Endogenous

Endogenous (HMDB: HMDB0029803)

Exogenous

Food

Food (HMDB: HMDB0029803)

Exogenous (HMDB: HMDB0029803)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0084 g/L	ALOGPS
logP	-4.8	ALOGPS
logP	-11	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	1.01	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	320.48 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	166.81 m³·mol⁻¹	ChemAxon
Polarizability	69.05 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	247.733	30932474
DeepCCS	[M-H]-	245.838	30932474
DeepCCS	[M-2H]-	279.078	30932474
DeepCCS	[M+Na]+	253.511	30932474
AllCCS	[M+H]+	253.2	32859911
AllCCS	[M+H-H2O]+	252.5	32859911
AllCCS	[M+NH4]+	253.8	32859911
AllCCS	[M+Na]+	254.0	32859911
AllCCS	[M-H]-	250.4	32859911
AllCCS	[M+Na-2H]-	253.2	32859911
AllCCS	[M+HCOO]-	256.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pentasine	NC(CCCC[N+]1=CC(CCC(N)C(O)=O)=CC(CCC(N)C(O)=O)=C1\C=C\C(CCC(N)C(O)=O)CCC(N)C(O)=O)C(O)=O	7429.7	Standard polar	33892256
Pentasine	NC(CCCC[N+]1=CC(CCC(N)C(O)=O)=CC(CCC(N)C(O)=O)=C1\C=C\C(CCC(N)C(O)=O)CCC(N)C(O)=O)C(O)=O	4849.4	Standard non polar	33892256
Pentasine	NC(CCCC[N+]1=CC(CCC(N)C(O)=O)=CC(CCC(N)C(O)=O)=C1\C=C\C(CCC(N)C(O)=O)CCC(N)C(O)=O)C(O)=O	5931.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pentasine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(N)C(=O)O)=C1	5792.4	Semi standard non polar	33892256
Pentasine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O	5791.6	Semi standard non polar	33892256
Pentasine,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O	5792.2	Semi standard non polar	33892256
Pentasine,1TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O	5792.0	Semi standard non polar	33892256
Pentasine,1TMS,isomer #5	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5962.1	Semi standard non polar	33892256
Pentasine,1TMS,isomer #6	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O	5961.8	Semi standard non polar	33892256
Pentasine,1TMS,isomer #7	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5972.1	Semi standard non polar	33892256
Pentasine,1TMS,isomer #8	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5965.4	Semi standard non polar	33892256
Pentasine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCC1=CC(CCC(N)C(=O)O[Si](C)(C)C)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(N)C(=O)O)=C1	5546.2	Semi standard non polar	33892256
Pentasine,2TMS,isomer #10	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C	5723.7	Semi standard non polar	33892256
Pentasine,2TMS,isomer #11	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O[Si](C)(C)C)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O	5689.4	Semi standard non polar	33892256
Pentasine,2TMS,isomer #12	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O[Si](C)(C)C)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5698.0	Semi standard non polar	33892256
Pentasine,2TMS,isomer #13	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O[Si](C)(C)C)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5697.3	Semi standard non polar	33892256
Pentasine,2TMS,isomer #14	C[Si](C)(C)OC(=O)C(N)CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C	5548.1	Semi standard non polar	33892256
Pentasine,2TMS,isomer #15	C[Si](C)(C)OC(=O)C(N)CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C	5555.1	Semi standard non polar	33892256
Pentasine,2TMS,isomer #16	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C	5715.3	Semi standard non polar	33892256
Pentasine,2TMS,isomer #17	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O	5707.6	Semi standard non polar	33892256
Pentasine,2TMS,isomer #18	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O	5693.5	Semi standard non polar	33892256
Pentasine,2TMS,isomer #19	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O	5701.2	Semi standard non polar	33892256
Pentasine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)[N+](CCCCC(N)C(=O)O)=C1	5552.7	Semi standard non polar	33892256
Pentasine,2TMS,isomer #20	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O	5700.0	Semi standard non polar	33892256
Pentasine,2TMS,isomer #21	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C	5718.1	Semi standard non polar	33892256
Pentasine,2TMS,isomer #22	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(N)C(=O)O[Si](C)(C)C)=C1)C(=O)O	5690.8	Semi standard non polar	33892256
Pentasine,2TMS,isomer #23	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O[Si](C)(C)C)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5705.0	Semi standard non polar	33892256
Pentasine,2TMS,isomer #24	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O)C(=O)O	5697.4	Semi standard non polar	33892256
Pentasine,2TMS,isomer #25	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N[Si](C)(C)C)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5875.2	Semi standard non polar	33892256
Pentasine,2TMS,isomer #26	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N[Si](C)(C)C)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5887.3	Semi standard non polar	33892256
Pentasine,2TMS,isomer #27	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	5880.4	Semi standard non polar	33892256
Pentasine,2TMS,isomer #28	C[Si](C)(C)N(C(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O)[Si](C)(C)C	5944.9	Semi standard non polar	33892256
Pentasine,2TMS,isomer #29	C[Si](C)(C)NC(CCC1=CC(CCC(N[Si](C)(C)C)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O	5878.1	Semi standard non polar	33892256
Pentasine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCCC[N+]1=CC(CCC(N)C(=O)O[Si](C)(C)C)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O	5547.2	Semi standard non polar	33892256
Pentasine,2TMS,isomer #30	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O	5872.3	Semi standard non polar	33892256
Pentasine,2TMS,isomer #31	C[Si](C)(C)N(C(CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O)[Si](C)(C)C	5949.0	Semi standard non polar	33892256
Pentasine,2TMS,isomer #32	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	5885.3	Semi standard non polar	33892256
Pentasine,2TMS,isomer #33	C[Si](C)(C)N(C(CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O)[Si](C)(C)C	5964.8	Semi standard non polar	33892256
Pentasine,2TMS,isomer #34	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	5876.8	Semi standard non polar	33892256
Pentasine,2TMS,isomer #35	C[Si](C)(C)N(C(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O)[Si](C)(C)C	5938.9	Semi standard non polar	33892256
Pentasine,2TMS,isomer #4	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O[Si](C)(C)C	5707.2	Semi standard non polar	33892256
Pentasine,2TMS,isomer #5	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O[Si](C)(C)C)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5706.4	Semi standard non polar	33892256
Pentasine,2TMS,isomer #6	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O[Si](C)(C)C)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5699.4	Semi standard non polar	33892256
Pentasine,2TMS,isomer #7	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O[Si](C)(C)C)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5700.5	Semi standard non polar	33892256
Pentasine,2TMS,isomer #8	C[Si](C)(C)OC(=O)C(N)CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O[Si](C)(C)C)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O	5541.9	Semi standard non polar	33892256
Pentasine,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(N)CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C	5547.2	Semi standard non polar	33892256
Pentasine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCC1=CC(CCC(N)C(=O)O[Si](C)(C)C)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)[N+](CCCCC(N)C(=O)O)=C1	5347.5	Semi standard non polar	33892256
Pentasine,3TMS,isomer #10	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O[Si](C)(C)C)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O	5480.1	Semi standard non polar	33892256
Pentasine,3TMS,isomer #100	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N[Si](C)(C)C)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O	5764.5	Semi standard non polar	33892256
Pentasine,3TMS,isomer #101	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5842.4	Semi standard non polar	33892256
Pentasine,3TMS,isomer #102	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O	5825.0	Semi standard non polar	33892256
Pentasine,3TMS,isomer #103	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N[Si](C)(C)C)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	5777.7	Semi standard non polar	33892256
Pentasine,3TMS,isomer #104	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5858.4	Semi standard non polar	33892256
Pentasine,3TMS,isomer #105	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	5837.5	Semi standard non polar	33892256
Pentasine,3TMS,isomer #106	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	5829.7	Semi standard non polar	33892256
Pentasine,3TMS,isomer #11	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O[Si](C)(C)C)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O	5477.7	Semi standard non polar	33892256
Pentasine,3TMS,isomer #12	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O[Si](C)(C)C)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C	5478.7	Semi standard non polar	33892256
Pentasine,3TMS,isomer #13	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O[Si](C)(C)C)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O	5478.0	Semi standard non polar	33892256
Pentasine,3TMS,isomer #14	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O[Si](C)(C)C)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C	5483.2	Semi standard non polar	33892256
Pentasine,3TMS,isomer #15	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(N)C(=O)O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	5472.5	Semi standard non polar	33892256
Pentasine,3TMS,isomer #16	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O[Si](C)(C)C)=C[N+](CCCCC(N)C(=O)O[Si](C)(C)C)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5477.6	Semi standard non polar	33892256
Pentasine,3TMS,isomer #17	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O[Si](C)(C)C)C=[N+]1CCCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O)C(=O)O	5475.6	Semi standard non polar	33892256
Pentasine,3TMS,isomer #18	C[Si](C)(C)NC(CCC1=CC(CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5620.5	Semi standard non polar	33892256
Pentasine,3TMS,isomer #19	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5613.9	Semi standard non polar	33892256
Pentasine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCCC[N+]1=CC(CCC(N)C(=O)O[Si](C)(C)C)=CC(CCC(N)C(=O)O[Si](C)(C)C)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O	5344.0	Semi standard non polar	33892256
Pentasine,3TMS,isomer #20	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5617.1	Semi standard non polar	33892256
Pentasine,3TMS,isomer #21	C[Si](C)(C)OC(=O)C(CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(N)C(=O)O)=C1)N([Si](C)(C)C)[Si](C)(C)C	5705.2	Semi standard non polar	33892256
Pentasine,3TMS,isomer #22	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O[Si](C)(C)C)=CC(CCC(N[Si](C)(C)C)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5621.8	Semi standard non polar	33892256
Pentasine,3TMS,isomer #23	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O[Si](C)(C)C)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	5618.0	Semi standard non polar	33892256
Pentasine,3TMS,isomer #24	C[Si](C)(C)OC(=O)C(N)CCC1=CC(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(N)C(=O)O)=C1	5707.5	Semi standard non polar	33892256
Pentasine,3TMS,isomer #25	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O[Si](C)(C)C)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	5616.4	Semi standard non polar	33892256
Pentasine,3TMS,isomer #26	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O[Si](C)(C)C)C=[N+]1CCCCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	5612.1	Semi standard non polar	33892256
Pentasine,3TMS,isomer #27	C[Si](C)(C)OC(=O)C(N)CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[N+](CCCCC(N)C(=O)O)=C1	5679.3	Semi standard non polar	33892256
Pentasine,3TMS,isomer #28	C[Si](C)(C)OC(=O)C(N)CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1	5687.6	Semi standard non polar	33892256
Pentasine,3TMS,isomer #29	C[Si](C)(C)OC(=O)C(N)CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O[Si](C)(C)C)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C	5344.9	Semi standard non polar	33892256
Pentasine,3TMS,isomer #3	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O[Si](C)(C)C)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O[Si](C)(C)C	5471.1	Semi standard non polar	33892256
Pentasine,3TMS,isomer #30	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O[Si](C)(C)C)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C	5479.9	Semi standard non polar	33892256
Pentasine,3TMS,isomer #31	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O[Si](C)(C)C)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(N)C(=O)O[Si](C)(C)C)=C1)C(=O)O	5463.2	Semi standard non polar	33892256
Pentasine,3TMS,isomer #32	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O[Si](C)(C)C)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C	5483.2	Semi standard non polar	33892256
Pentasine,3TMS,isomer #33	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O[Si](C)(C)C)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O)C(=O)O	5471.3	Semi standard non polar	33892256
Pentasine,3TMS,isomer #34	C[Si](C)(C)OC(=O)C(N)CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C	5347.9	Semi standard non polar	33892256
Pentasine,3TMS,isomer #35	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	5485.7	Semi standard non polar	33892256
Pentasine,3TMS,isomer #36	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O[Si](C)(C)C)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O	5465.8	Semi standard non polar	33892256
Pentasine,3TMS,isomer #37	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O[Si](C)(C)C)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O	5474.1	Semi standard non polar	33892256
Pentasine,3TMS,isomer #38	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O[Si](C)(C)C)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O	5473.1	Semi standard non polar	33892256
Pentasine,3TMS,isomer #39	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O[Si](C)(C)C)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C	5474.2	Semi standard non polar	33892256
Pentasine,3TMS,isomer #4	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O[Si](C)(C)C)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C	5485.9	Semi standard non polar	33892256
Pentasine,3TMS,isomer #40	C[Si](C)(C)NC(CCC1=CC(CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O	5623.7	Semi standard non polar	33892256
Pentasine,3TMS,isomer #41	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5631.6	Semi standard non polar	33892256
Pentasine,3TMS,isomer #42	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5628.7	Semi standard non polar	33892256
Pentasine,3TMS,isomer #43	C[Si](C)(C)OC(=O)C(CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	5727.3	Semi standard non polar	33892256
Pentasine,3TMS,isomer #44	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O[Si](C)(C)C)=C(/C=C/C(CCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O	5603.4	Semi standard non polar	33892256
Pentasine,3TMS,isomer #45	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N[Si](C)(C)C)C(=O)O)=CC(CCC(N)C(=O)O[Si](C)(C)C)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5607.5	Semi standard non polar	33892256
Pentasine,3TMS,isomer #46	C[Si](C)(C)OC(=O)C(N)CCC1=CC(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O	5686.7	Semi standard non polar	33892256
Pentasine,3TMS,isomer #47	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O[Si](C)(C)C)=C1/C=C/C(CCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	5613.6	Semi standard non polar	33892256
Pentasine,3TMS,isomer #48	C[Si](C)(C)OC(=O)C(N)CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O	5684.6	Semi standard non polar	33892256
Pentasine,3TMS,isomer #49	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O[Si](C)(C)C)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	5609.4	Semi standard non polar	33892256
Pentasine,3TMS,isomer #5	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O[Si](C)(C)C)C=C(CCC(N)C(=O)O[Si](C)(C)C)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5473.3	Semi standard non polar	33892256
Pentasine,3TMS,isomer #50	C[Si](C)(C)OC(=O)C(N)CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	5677.0	Semi standard non polar	33892256
Pentasine,3TMS,isomer #51	C[Si](C)(C)OC(=O)C(N)CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C	5351.9	Semi standard non polar	33892256
Pentasine,3TMS,isomer #52	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	5483.1	Semi standard non polar	33892256
Pentasine,3TMS,isomer #53	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)[N+](CCCCC(N)C(=O)O[Si](C)(C)C)=C1)C(=O)O	5467.7	Semi standard non polar	33892256
Pentasine,3TMS,isomer #54	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O[Si](C)(C)C)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O	5478.0	Semi standard non polar	33892256
Pentasine,3TMS,isomer #55	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O	5475.0	Semi standard non polar	33892256
Pentasine,3TMS,isomer #56	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C	5477.0	Semi standard non polar	33892256
Pentasine,3TMS,isomer #57	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	5478.4	Semi standard non polar	33892256
Pentasine,3TMS,isomer #58	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O	5480.3	Semi standard non polar	33892256
Pentasine,3TMS,isomer #59	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O	5469.9	Semi standard non polar	33892256
Pentasine,3TMS,isomer #6	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O[Si](C)(C)C)=CC(CCC(N)C(=O)O[Si](C)(C)C)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5474.1	Semi standard non polar	33892256
Pentasine,3TMS,isomer #60	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O	5477.9	Semi standard non polar	33892256
Pentasine,3TMS,isomer #61	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	5627.8	Semi standard non polar	33892256
Pentasine,3TMS,isomer #62	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O	5615.4	Semi standard non polar	33892256
Pentasine,3TMS,isomer #63	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	5623.5	Semi standard non polar	33892256
Pentasine,3TMS,isomer #64	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	5620.0	Semi standard non polar	33892256
Pentasine,3TMS,isomer #65	C[Si](C)(C)OC(=O)C(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	5691.3	Semi standard non polar	33892256
Pentasine,3TMS,isomer #66	C[Si](C)(C)NC(CCC1=CC(CCC(N[Si](C)(C)C)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O	5613.0	Semi standard non polar	33892256
Pentasine,3TMS,isomer #67	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N[Si](C)(C)C)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O	5622.1	Semi standard non polar	33892256
Pentasine,3TMS,isomer #68	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	5619.2	Semi standard non polar	33892256
Pentasine,3TMS,isomer #69	C[Si](C)(C)OC(=O)C(N)CCC(/C=C/C1=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O	5707.1	Semi standard non polar	33892256
Pentasine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(N)CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O[Si](C)(C)C)[N+](CCCCC(N)C(=O)O)=C1	5353.7	Semi standard non polar	33892256
Pentasine,3TMS,isomer #70	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O	5606.6	Semi standard non polar	33892256
Pentasine,3TMS,isomer #71	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N[Si](C)(C)C)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)O	5610.4	Semi standard non polar	33892256
Pentasine,3TMS,isomer #72	C[Si](C)(C)OC(=O)C(N)CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O	5689.2	Semi standard non polar	33892256
Pentasine,3TMS,isomer #73	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	5617.0	Semi standard non polar	33892256
Pentasine,3TMS,isomer #74	C[Si](C)(C)OC(=O)C(N)CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O	5686.1	Semi standard non polar	33892256
Pentasine,3TMS,isomer #75	C[Si](C)(C)OC(=O)C(N)CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	5677.5	Semi standard non polar	33892256
Pentasine,3TMS,isomer #76	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1)C(=O)O	5621.4	Semi standard non polar	33892256
Pentasine,3TMS,isomer #77	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5633.7	Semi standard non polar	33892256
Pentasine,3TMS,isomer #78	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC(N)C(=O)O)C(=O)O	5626.3	Semi standard non polar	33892256
Pentasine,3TMS,isomer #79	C[Si](C)(C)OC(=O)C(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	5700.7	Semi standard non polar	33892256
Pentasine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(N)CCCC[N+]1=CC(CCC(N)C(=O)O[Si](C)(C)C)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C	5350.5	Semi standard non polar	33892256
Pentasine,3TMS,isomer #80	C[Si](C)(C)NC(CCC1=CC(CCC(N[Si](C)(C)C)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(N)C(=O)O[Si](C)(C)C)=C1)C(=O)O	5612.4	Semi standard non polar	33892256
Pentasine,3TMS,isomer #81	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)[N+](CCCCC(N)C(=O)O[Si](C)(C)C)=C1)C(=O)O	5606.0	Semi standard non polar	33892256
Pentasine,3TMS,isomer #82	C[Si](C)(C)OC(=O)C(N)CCCC[N+]1=CC(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O	5685.6	Semi standard non polar	33892256
Pentasine,3TMS,isomer #83	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O[Si](C)(C)C)=C1/C=C/C(CCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	5618.5	Semi standard non polar	33892256
Pentasine,3TMS,isomer #84	C[Si](C)(C)OC(=O)C(N)CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O	5704.7	Semi standard non polar	33892256
Pentasine,3TMS,isomer #85	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O[Si](C)(C)C)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	5612.5	Semi standard non polar	33892256
Pentasine,3TMS,isomer #86	C[Si](C)(C)OC(=O)C(N)CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	5674.8	Semi standard non polar	33892256
Pentasine,3TMS,isomer #87	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N[Si](C)(C)C)C(=O)O)=CC(CCC(N[Si](C)(C)C)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5778.2	Semi standard non polar	33892256
Pentasine,3TMS,isomer #88	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N[Si](C)(C)C)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	5769.5	Semi standard non polar	33892256
Pentasine,3TMS,isomer #89	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1)C(=O)O	5833.9	Semi standard non polar	33892256
Pentasine,3TMS,isomer #9	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O[Si](C)(C)C	5474.1	Semi standard non polar	33892256
Pentasine,3TMS,isomer #90	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5846.3	Semi standard non polar	33892256
Pentasine,3TMS,isomer #91	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N[Si](C)(C)C)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	5781.5	Semi standard non polar	33892256
Pentasine,3TMS,isomer #92	C[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5846.7	Semi standard non polar	33892256
Pentasine,3TMS,isomer #93	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5861.3	Semi standard non polar	33892256
Pentasine,3TMS,isomer #94	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N[Si](C)(C)C)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)O	5773.8	Semi standard non polar	33892256
Pentasine,3TMS,isomer #95	C[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CCC(N)C(=O)O)C(=O)O	5838.6	Semi standard non polar	33892256
Pentasine,3TMS,isomer #96	C[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	5833.1	Semi standard non polar	33892256
Pentasine,3TMS,isomer #97	C[Si](C)(C)NC(CCC1=CC(CCC(N[Si](C)(C)C)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N[Si](C)(C)C)C(=O)O)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O	5773.8	Semi standard non polar	33892256
Pentasine,3TMS,isomer #98	C[Si](C)(C)NC(CCC1=CC(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	5851.0	Semi standard non polar	33892256
Pentasine,3TMS,isomer #99	C[Si](C)(C)NC(CCC1=CC(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O	5853.8	Semi standard non polar	33892256
Pentasine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(N)C(=O)O)=C1	6042.3	Semi standard non polar	33892256
Pentasine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O	6038.4	Semi standard non polar	33892256
Pentasine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O	6043.0	Semi standard non polar	33892256
Pentasine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O	6039.8	Semi standard non polar	33892256
Pentasine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	6156.2	Semi standard non polar	33892256
Pentasine,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O	6155.0	Semi standard non polar	33892256
Pentasine,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	6167.4	Semi standard non polar	33892256
Pentasine,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	6156.8	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC1=CC(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(N)C(=O)O)=C1	6020.2	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	6160.6	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O	6119.3	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	6125.1	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	6121.1	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	6025.9	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	6032.4	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	6146.4	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	6145.5	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O	6129.0	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	6134.3	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[N+](CCCCC(N)C(=O)O)=C1	6028.7	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	6130.7	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	6150.2	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	6122.9	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	6139.5	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)CCC(N)C(=O)O)C(=O)O	6124.9	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	6229.0	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	6244.7	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	6231.4	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)N(C(CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	6337.9	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)NC(CCC1=CC(CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O	6239.3	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCC[N+]1=CC(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O	6021.2	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O	6224.2	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)N(C(CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O)[Si](C)(C)C(C)(C)C	6349.6	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	6241.2	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)N(C(CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	6366.9	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	6226.0	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)N(C(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	6338.0	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O)=C(/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)[N+](CCCCC(N)C(=O)O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	6141.6	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCC1=CC(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	6138.8	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(/C=C/C1=C(CCC(N)C(=O)O)C=C(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=[N+]1CCCCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	6124.0	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCCC[N+]1=CC(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)=CC(CCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O	6127.6	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCC[N+]1=CC(CCC(N)C(=O)O)=CC(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O	6017.1	Semi standard non polar	33892256
Pentasine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC1=CC(CCC(N)C(=O)O)=C[N+](CCCCC(N)C(=O)O)=C1/C=C/C(CCC(N)C(=O)O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	6024.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pentasine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0000079000-ac0f8176c92f27686187	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentasine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentasine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentasine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentasine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentasine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentasine GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentasine GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentasine GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentasine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentasine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentasine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentasine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentasine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentasine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentasine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentasine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentasine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentasine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentasine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentasine GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentasine GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentasine GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentasine GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentasine GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentasine 10V, Positive-QTOF	splash10-0udi-0000009000-49d2db401b3179c1c600	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentasine 20V, Positive-QTOF	splash10-0fb9-0000049000-abd04c990b2bf45d034f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentasine 40V, Positive-QTOF	splash10-003r-1310092000-b4ba626af197ccd9d0b2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentasine 10V, Negative-QTOF	splash10-0udi-0000009000-926844d89d7fb9fc840e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentasine 20V, Negative-QTOF	splash10-0udi-0000009000-23f06e092d79ca311bf8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentasine 40V, Negative-QTOF	splash10-00di-8300029000-8ed79278710f2ca81587	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentasine 10V, Positive-QTOF	splash10-0arc-0000089000-3dece85c46e28b86b7e9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentasine 20V, Positive-QTOF	splash10-001l-3100093000-16f7b889aa927962d42f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentasine 40V, Positive-QTOF	splash10-001i-3000290000-54b4962d0559eea6b863	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001011

KNApSAcK ID

Not Available

Chemspider ID

35031945

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750910

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Pentasine (HMDB0029803)

MOL for HMDB0029803 (Pentasine)

3D MOL for HMDB0029803 (Pentasine)

3D SDF for HMDB0029803 (Pentasine)

3D-SDF for HMDB0029803 (Pentasine)

PDB for HMDB0029803 (Pentasine)

3D PDB for HMDB0029803 (Pentasine)

SMILES for HMDB0029803 (Pentasine)

INCHI for HMDB0029803 (Pentasine)

Structure for HMDB0029803 (Pentasine)

3D Structure for HMDB0029803 (Pentasine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra